[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride

C16H18ClN3O6 — CID 22792055

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride
SMILESCl.Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C16H17N3O6.ClH/c17-11-6-7-19(16(23)18-11)14-13(21)12(20)10(25-14)8-24-15(22)9-4-2-1-3-5-9;/h1-7,10,12-14,20-21H,8H2,(H2,17,18,23);1H/t10-,12-,13+,14-;/m1./s1
InChIKeySQNXDMNAIYBKJU-UCJNAMPQSA-N
MW383.79 g/mol
LogP-0.28
Rot. Bonds4

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride (PubChem CID 22792055) has the molecular formula C16H18ClN3O6 and a molecular weight of 383.79 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride
PubChem CID22792055
Molecular FormulaC16H18ClN3O6
Molecular Weight383.79 g/mol
Exact Mass383.09
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride
SMILESCl.Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C16H17N3O6.ClH/c17-11-6-7-19(16(23)18-11)14-13(21)12(20)10(25-14)8-24-15(22)9-4-2-1-3-5-9;/h1-7,10,12-14,20-21H,8H2,(H2,17,18,23);1H/t10-,12-,13+,14-;/m1./s1
InChIKeySQNXDMNAIYBKJU-UCJNAMPQSA-N
XLogP-0.28
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride (CID 22792055) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride is Cl.Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride?
The InChIKey is SQNXDMNAIYBKJU-UCJNAMPQSA-N. The full InChI is InChI=1S/C16H17N3O6.ClH/c17-11-6-7-19(16(23)18-11)14-13(21)12(20)10(25-14)8-24-15(22)9-4-2-1-3-5-9;/h1-7,10,12-14,20-21H,8H2,(H2,17,18,23);1H/t10-,12-,13+,14-;/m1./s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride has a molecular weight of 383.79 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;hydrochloride is sourced from PubChem (CID 22792055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).